3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252964
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: c12c(c(cc(n1)c1sc(cc1)C)C(=O)O)c(no2)C
• Canonical SMILES: Cc1ccc(s1)c1nc2onc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C13H10N2O3S/c1-6-3-4-10(19-6)9-5-8(13(16)17)11-7(2)15-18-12(11)14-9/h3-5H,1-2H3,(H,16,17)
• InChIKey: PAVYUFBDOSJQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-methyl-6-(5-methylthien-2-yl)isoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691261
• PubChem SID: 164308874
• PubChem CID: 16227536

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4757824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.736438
• LogD (pH = 7.4): -0.63101476
• Log P: 2.7514963
• Molar Refractivity: 70.1815 cm^3
• Polarizability: 27.767366 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.796

Product Information

• Purity: 95%